1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone

C16H19N3O2 — CID 97133893

IUPAC1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nccc3ccccc23)C[C@H](O)C1
InChIInChI=1S/C16H19N3O2/c1-12(20)18-8-9-19(11-14(21)10-18)16-15-5-3-2-4-13(15)6-7-17-16/h2-7,14,21H,8-11H2,1H3/t14-/m1/s1
InChIKeyKBMMVYZRPAZAEJ-CQSZACIVSA-N
MW285.35 g/mol
LogP1.26
Rot. Bonds1

About 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone

1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone (PubChem CID 97133893) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
PubChem CID97133893
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nccc3ccccc23)C[C@H](O)C1
InChIInChI=1S/C16H19N3O2/c1-12(20)18-8-9-19(11-14(21)10-18)16-15-5-3-2-4-13(15)6-7-17-16/h2-7,14,21H,8-11H2,1H3/t14-/m1/s1
InChIKeyKBMMVYZRPAZAEJ-CQSZACIVSA-N
XLogP1.26
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

(6R)-1-[(2-amino-3-pyridinyl)methyl]-4-isoquinolin-1-yl-1,4-diazepan-6-ol
CID 100600637
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 104977385
1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 24987674
(1-isoquinolin-1-ylpyrrolidin-3-yl)methanamine
CID 115492061
4-isoquinolin-1-ylthiomorpholine
CID 171328602
1-isoquinolin-1-yl-3-methylpiperidine-2-carboxylic acid
CID 107070279
1-[(6R)-6-hydroxy-4-thieno[3,2-d]pyrimidin-4-yl-1,4-diazepan-1-yl]ethanone
CID 97129327
[3-(4-isoquinolin-1-ylpiperazin-1-yl)cyclobutyl]carbamic acid
CID 121415420
(4-chlorophenyl)-[4-(4-hydroxy-1-isoquinolin-1-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 66967931
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone (CID 97133893) is 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(c2nccc3ccccc23)C[C@H](O)C1.
What is the InChIKey of 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone?
The InChIKey is KBMMVYZRPAZAEJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(20)18-8-9-19(11-14(21)10-18)16-15-5-3-2-4-13(15)6-7-17-16/h2-7,14,21H,8-11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone?
1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone has a molecular weight of 285.35 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 97133893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).